Geometry & MOs

Info

ID:

316914

PubChem CID:

126632004

Reduced:

O3N5H57C98 (1)

Stoich.:

A3B5C57D98 (1)

Weight, g/mol:

1302.433845

ΔHf, kcal/mol:

372.44

Dipole, Da:

1.62

IP(EA), eV:

 -8.22(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-dibenzofuran-2-yl-9-[3-[6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)C=C(C=C5)C6=NC(=CC(=N6)C7=CC(=CC=C7)N8C9=C(C=C(C=C9)C1=CC2=C(C=C1)OC1=CC=CC=C12)C1=CC=CC=C18)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)OC2=CC=CC=C24)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)OC1=CC=CC=C12

DOS

IR

Vibrations